[(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone

C24H25N3O3 — CID 11900701

About [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone

[(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone (PubChem CID 11900701) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone
• PubChem CID: 11900701
• Molecular Formula: C24H25N3O3
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.19
• IUPAC Name: [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone
• SMILES: O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCC1
• InChI: InChI=1S/C24H25N3O3/c28-24(26-12-2-1-3-13-26)17-10-11-22-21(15-17)19-8-5-9-20(19)23(25-22)16-6-4-7-18(14-16)27(29)30/h4-8,10-11,14-15,19-20,23,25H,1-3,9,12-13H2/t19-,20-,23+/m0/s1
• InChIKey: AJAVTJKZCKBOLQ-SXWKCWPCSA-N
• XLogP: 5.05
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone?

The IUPAC name of [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone (CID 11900701) is [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone is O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCC1.

What is the InChIKey of [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone?

The InChIKey is AJAVTJKZCKBOLQ-SXWKCWPCSA-N. The full InChI is InChI=1S/C24H25N3O3/c28-24(26-12-2-1-3-13-26)17-10-11-22-21(15-17)19-8-5-9-20(19)23(25-22)16-6-4-7-18(14-16)27(29)30/h4-8,10-11,14-15,19-20,23,25H,1-3,9,12-13H2/t19-,20-,23+/m0/s1.

What are the key properties of [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone?

[(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone has a molecular weight of 403.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11900701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).